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ß@ÊÇÎÒµÄINPPUT GEOMETRY = {ang; O1; O2,O1,r(i)} BASIS = AVQZ R1 = 1.3 do i = 1,14 r(i)= R1+(i-1)*0.25 {HF;wf,16,4,2;occ,3,1,1,0,2,1,1;open,1.6,1.7} {CASSCF wf,16,1,2;state,4 wf,16,2,2;state,4 wf,16,3,2;state,4 wf,16,4,2;state,4 wf,16,5,2;state,4 wf,16,6,2;state,4 wf,16,7,2;state,4 wf,16,8,2;state,4} {mrci,nocheck;wf,16,1,2;state,4} {mrci,nocheck;wf,16,2,2;state,4,} {mrci,nocheck;wf,16,3,2;state,4,} {mrci,nocheck;wf,16,4,2;state,4,} {mrci,nocheck;wf,16,5,2;state,4.} {mrci,nocheck;wf,16,6,2;state,4,} {mrci,nocheck;wf,16,7,2;state,4,} {mrci,nocheck;wf,16,8,2;state,4,} enddo molpro said error Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX= 0.61D-08 VRMAX= 0.24D-05 PLEASE INCREASE MAXITI AND RETRY! The total detail is in the files Thank you very much for your help. Õˆ†– INCREASE MAXITI ÎÒÒªÔõüN·ÅÈëINPUT ºÍʹÓÃËü£¬MAXITIÊÇÉõüNÒâ˼?£¬ |
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